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DENOPTIM
RotBndConstraint.java
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1package denoptim.utils;
2
6public class RotBndConstraint
7{
8
12 public void setValue(double value)
13 {
14 this.value = value;
15 }
16
20 private String name = "";
21
26 private String smarts = "";
27
31 private double value = 0.0;
32
33//------------------------------------------------------------------------------
34
35 public RotBndConstraint(String name, String smarts, double value)
36 {
37 this.name = name;
38 this.smarts = smarts;
39 this.value = value;
40 }
41
42//------------------------------------------------------------------------------
43
47 public String getName()
48 {
49 return name;
50 }
51
52//------------------------------------------------------------------------------
53
57 public String getSmarts()
58 {
59 return smarts;
60 }
61
62//------------------------------------------------------------------------------
63
67 public double getValue()
68 {
69 return value;
70 }
71
72//------------------------------------------------------------------------------
73}
The definition of a constraint applying to rotatable bonds.
String smarts
SMARTS wueries identifying the 4-tuple of atoms definign the dihedral constraint.
double value
The value of the dihedral mapped by the SMARTS.
RotBndConstraint(String name, String smarts, double value)
String name
A name to identify this constraint among others.